2-[4-[[2-[(4Z)-4-[(4-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid

C40H27ClN4O4S — CID 21172984

About 2-[4-[[2-[(4Z)-4-[(4-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid

2-[4-[[2-[(4Z)-4-[(4-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid (PubChem CID 21172984) has the molecular formula C40H27ClN4O4S and a molecular weight of 695.20 g/mol. Its IUPAC name is 2-[4-[[2-[(4Z)-4-[(4-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[[2-[(4Z)-4-[(4-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid
• PubChem CID: 21172984
• Molecular Formula: C40H27ClN4O4S
• Molecular Weight: 695.20 g/mol
• Exact Mass: 694.14
• IUPAC Name: 2-[4-[[2-[(4Z)-4-[(4-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid
• SMILES: O=C(O)c1cc(-c2ccc(NC(=O)C(SC3=N/C(=C\c4ccc(Cl)cc4)C(=O)N3c3ccccc3)c3ccccc3)cc2)nc2ccccc12
• InChI: InChI=1S/C40H27ClN4O4S/c41-28-19-15-25(16-20-28)23-35-38(47)45(30-11-5-2-6-12-30)40(44-35)50-36(27-9-3-1-4-10-27)37(46)42-29-21-17-26(18-22-29)34-24-32(39(48)49)31-13-7-8-14-33(31)43-34/h1-24,36H,(H,42,46)(H,48,49)/b35-23-
• InChIKey: MXOYONYEUUTJRZ-NHYZDEDTSA-N
• XLogP: 9.11
• TPSA: 111.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.20
LogP ≤ 5	9.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[(4Z)-4-[(4-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid?

The IUPAC name of 2-[4-[[2-[(4Z)-4-[(4-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid (CID 21172984) is 2-[4-[[2-[(4Z)-4-[(4-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid.

What is the SMILES notation for 2-[4-[[2-[(4Z)-4-[(4-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid?

The canonical SMILES for 2-[4-[[2-[(4Z)-4-[(4-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid is O=C(O)c1cc(-c2ccc(NC(=O)C(SC3=N/C(=C\c4ccc(Cl)cc4)C(=O)N3c3ccccc3)c3ccccc3)cc2)nc2ccccc12.

What is the InChIKey of 2-[4-[[2-[(4Z)-4-[(4-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid?

The InChIKey is MXOYONYEUUTJRZ-NHYZDEDTSA-N. The full InChI is InChI=1S/C40H27ClN4O4S/c41-28-19-15-25(16-20-28)23-35-38(47)45(30-11-5-2-6-12-30)40(44-35)50-36(27-9-3-1-4-10-27)37(46)42-29-21-17-26(18-22-29)34-24-32(39(48)49)31-13-7-8-14-33(31)43-34/h1-24,36H,(H,42,46)(H,48,49)/b35-23-.

What are the key properties of 2-[4-[[2-[(4Z)-4-[(4-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid?

2-[4-[[2-[(4Z)-4-[(4-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid has a molecular weight of 695.20 g/mol, XLogP of 9.11, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-[(4Z)-4-[(4-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 21172984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).